4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride

C33H43Cl2NO5 — CID 174503143

IUPAC4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCC1CCN(CC(c2cccc3ccccc23)C2(O)CCCCC2)CC1.Cc1ccc(C(=O)O)cc1C(=O)O.Cl.Cl
InChIInChI=1S/C24H33NO.C9H8O4.2ClH/c1-19-12-16-25(17-13-19)18-23(24(26)14-5-2-6-15-24)22-11-7-9-20-8-3-4-10-21(20)22;1-5-2-3-6(8(10)11)4-7(5)9(12)13;;/h3-4,7-11,19,23,26H,2,5-6,12-18H2,1H3;2-4H,1H3,(H,10,11)(H,12,13);2*1H
InChIKeyYSDJLWOSTMFWDG-UHFFFAOYSA-N
MW604.62 g/mol
LogP7.59
Rot. Bonds6

About 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride

4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 174503143) has the molecular formula C33H43Cl2NO5 and a molecular weight of 604.62 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID174503143
Molecular FormulaC33H43Cl2NO5
Molecular Weight604.62 g/mol
Exact Mass603.25
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCC1CCN(CC(c2cccc3ccccc23)C2(O)CCCCC2)CC1.Cc1ccc(C(=O)O)cc1C(=O)O.Cl.Cl
InChIInChI=1S/C24H33NO.C9H8O4.2ClH/c1-19-12-16-25(17-13-19)18-23(24(26)14-5-2-6-15-24)22-11-7-9-20-8-3-4-10-21(20)22;1-5-2-3-6(8(10)11)4-7(5)9(12)13;;/h3-4,7-11,19,23,26H,2,5-6,12-18H2,1H3;2-4H,1H3,(H,10,11)(H,12,13);2*1H
InChIKeyYSDJLWOSTMFWDG-UHFFFAOYSA-N
XLogP7.59
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride (CID 174503143) is 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride is CC1CCN(CC(c2cccc3ccccc23)C2(O)CCCCC2)CC1.Cc1ccc(C(=O)O)cc1C(=O)O.Cl.Cl.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is YSDJLWOSTMFWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO.C9H8O4.2ClH/c1-19-12-16-25(17-13-19)18-23(24(26)14-5-2-6-15-24)22-11-7-9-20-8-3-4-10-21(20)22;1-5-2-3-6(8(10)11)4-7(5)9(12)13;;/h3-4,7-11,19,23,26H,2,5-6,12-18H2,1H3;2-4H,1H3,(H,10,11)(H,12,13);2*1H.
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 604.62 g/mol, XLogP of 7.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;1-[2-(4-methylpiperidin-1-yl)-1-naphthalen-1-ylethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 174503143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).